Chemical Properties of 1H-Pyrrole, 1-methyl- (CAS 96-54-8)

InChI

InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3

InChI Key

OXHNLMTVIGZXSG-UHFFFAOYSA-N

Formula

C5H7N

SMILES

Cn1cccc1

Molecular Weight¹

81.12

CAS

96-54-8

Other Names

• 1-METHYL PYRROLE
• 1-Methylpyrrol
• 1-methyl-1H-pyrrole
• 1-methylpyrrole
• N-Methylpyrrol
• N-methylpyrrole
• pyrrole, 1-methyl-

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3110		KDB
ΔcH°liquid	-3030.30 ± 0.42	kJ/mol	NIST
ΔfH°gas	103.10 ± 0.54	kJ/mol	NIST
ΔfH°liquid	62.38 ± 0.50	kJ/mol	NIST
ΔvapH°	[40.70; 44.60]	kJ/mol
ΔvapH°	44.60 ± 0.02	kJ/mol	NIST
ΔvapH°	40.80 ± 0.20	kJ/mol	NIST
ΔvapH°	40.70	kJ/mol	NIST
ΔvapH°	44.60 ± 0.02	kJ/mol	NIST
IE	[7.94; 8.40]	eV
IE	7.99 ± 0.07	eV	NIST
IE	7.94 ± 0.02	eV	NIST
IE	8.40	eV	NIST
IE	8.09 ± 0.01	eV	NIST
IE	7.95 ± 0.05	eV	NIST
logPoct/wat	1.025		Crippen Calculated Property
McVol	71.830	ml/mol	McGowan Calculated Property
Pc	4850.00	kPa	KDB
Inp	[695.00; 769.00]
Inp	731.00		NIST
Inp	731.00		NIST
Inp	710.00		NIST
Inp	702.00		NIST
Inp	Outlier 695.00		NIST
Inp	739.00		NIST
Inp	725.00		NIST
Inp	710.00		NIST
Inp	717.00		NIST
Inp	719.00		NIST
Inp	730.00		NIST
Inp	743.00		NIST
Inp	750.00		NIST
Inp	741.00		NIST
Inp	749.00		NIST
Inp	Outlier 769.00		NIST
Inp	716.00		NIST
Inp	722.00		NIST
Inp	760.00		NIST
Inp	751.00		NIST
Inp	737.00		NIST
Inp	750.00		NIST
Inp	740.00		NIST
Inp	741.00		NIST
Inp	742.00		NIST
Inp	736.00		NIST
Inp	743.00		NIST
Inp	740.00		NIST
Inp	747.00		NIST
Inp	750.00		NIST
Inp	750.00		NIST
Inp	731.00		NIST
Inp	715.00		NIST
Inp	735.00		NIST
Inp	740.00		NIST
Inp	738.00		NIST
Inp	737.00		NIST
Inp	722.00		NIST
Inp	743.00		NIST
Inp	744.00		NIST
Inp	722.00		NIST
Inp	715.00		NIST
Inp	715.00		NIST
Inp	717.00		NIST
Inp	715.00		NIST
Inp	717.00		NIST
Inp	731.00		NIST
Inp	737.00		NIST
Inp	715.00		NIST
I	[1127.00; 1195.00]
I	1171.00		NIST
I	1170.00		NIST
I	Outlier 1180.00		NIST
I	1166.00		NIST
I	1160.00		NIST
I	Outlier 1195.00		NIST
I	1154.00		NIST
I	1148.00		NIST
I	1140.00		NIST
I	1149.00		NIST
I	1134.00		NIST
I	1155.00		NIST
I	1137.00		NIST
I	1142.00		NIST
I	1153.00		NIST
I	1129.00		NIST
I	1157.00		NIST
I	1145.00		NIST
I	1168.00		NIST
I	1157.00		NIST
I	1149.00		NIST
I	1149.00		NIST
I	1149.00		NIST
I	1127.00		NIST
I	Outlier 1180.00		NIST
I	1140.00		NIST
I	1147.00		NIST
I	1139.00		NIST
I	1139.00		NIST
I	1139.00		NIST
I	1132.00		NIST
I	1134.00		NIST
I	1144.00		NIST
I	1139.00		NIST
I	1142.00		NIST
I	1139.00		NIST
I	1129.00		NIST
I	1149.00		NIST
I	1140.00		NIST
S°liquid	[200.48; 200.52]	J/mol×K
S°liquid	200.52	J/mol×K	NIST
S°liquid	200.48	J/mol×K	NIST
S°liquid	200.48	J/mol×K	NIST
Tboil	[385.70; 387.65]	K
Tboil	385.80	K	KDB
Tboil	385.70	K	NIST
Tboil	386.00 ± 1.50	K	NIST
Tboil	387.65 ± 1.00	K	NIST
Tboil	387.15 ± 4.00	K	NIST
Tboil	385.85 ± 0.30	K	NIST
Tboil	385.95 ± 0.50	K	NIST
Tc	[587.40; 597.00]	K
Tc	597.00	K	Thermodynamic properties of pyrrole, 1-methylpyrrole, 2,4-dimethylpyrrole, and 2,5-dimethylpyrrole: Experimental and computational results
Tc	587.40	K	DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
Tc	596.00	K	KDB
Tfus	[216.82; 322.11]	K
Tfus	322.11	K	KDB
Tfus	216.91	K	NIST
Tfus	216.82 ± 0.08	K	NIST
Tfus	231.20 ± 0.50	K	NIST
Ttriple	[216.87; 216.91]	K
Ttriple	216.91 ± 0.03	K	NIST
Ttriple	216.91 ± 0.02	K	NIST
Ttriple	216.87 ± 0.01	K	NIST
Ttriple	216.91 ± 0.03	K	NIST
Ttriple	216.91 ± 0.02	K	NIST

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[150.06; 150.06]	J/mol×K	[298.15; 298.15]
Cp,liquid	150.06	J/mol×K	298.15	NIST
Cp,liquid	150.06	J/mol×K	298.15	NIST
Cp,liquid	150.06	J/mol×K	298.15	NIST
ΔfusH	[7.82; 7.82]	kJ/mol	[216.90; 216.91]
ΔfusH	7.82	kJ/mol	216.90	NIST
ΔfusH	7.82	kJ/mol	216.90	NIST
ΔfusH	7.82	kJ/mol	216.91	NIST
ΔfusH	7.82	kJ/mol	216.91	NIST
ΔfusH	7.82	kJ/mol	216.91	NIST
ΔvapH	[38.00; 39.00]	kJ/mol	[353.00; 372.00]
ΔvapH	38.00	kJ/mol	353.00	NIST
ΔvapH	39.00	kJ/mol	372.00	NIST
ΔfusS	36.07	J/mol×K	216.91	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[283.27; 411.86]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.40817e+01
Coefficient B			-3.09648e+03
Coefficient C			-5.87940e+01
Temperature range, min.			283.27
Temperature range, max.			411.86
Pvap	1.33	kPa	283.27	Calculated Property
Pvap	3.04	kPa	297.56	Calculated Property
Pvap	6.33	kPa	311.85	Calculated Property
Pvap	12.17	kPa	326.13	Calculated Property
Pvap	21.91	kPa	340.42	Calculated Property
Pvap	37.25	kPa	354.71	Calculated Property
Pvap	60.32	kPa	369.00	Calculated Property
Pvap	93.61	kPa	383.28	Calculated Property
Pvap	139.99	kPa	397.57	Calculated Property
Pvap	202.65	kPa	411.86	Calculated Property
Pvap	[4.07e-03; 4753.96]	kPa	[216.91; 610.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.94030e+01
Coefficient B			-7.46125e+03
Coefficient C			-9.43097e+00
Coefficient D			4.78467e-06
Temperature range, min.			216.91
Temperature range, max.			610.00
Pvap	4.07e-03	kPa	216.91	Calculated Property
Pvap	0.25	kPa	260.59	Calculated Property
Pvap	4.05	kPa	304.26	Calculated Property
Pvap	28.44	kPa	347.94	Calculated Property
Pvap	118.97	kPa	391.62	Calculated Property
Pvap	352.89	kPa	435.29	Calculated Property
Pvap	827.56	kPa	478.97	Calculated Property
Pvap	1646.79	kPa	522.65	Calculated Property
Pvap	2916.77	kPa	566.32	Calculated Property
Pvap	4753.96	kPa	610.00	Calculated Property

Similar Compounds

Find more compounds similar to 1H-Pyrrole, 1-methyl-.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Thermodynamic properties of pyrrole, 1-methylpyrrole, 2,4-dimethylpyrrole, and 2,5-dimethylpyrrole: Experimental and computational results
• Thermodynamic of dissolution and hydrogen bond of the pyrrole, N-methylpyrrole with proton acceptors
• DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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